N-cyclohexyl-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 847580
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCCC1)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)NC1CCCCC1
• InChI: InChI=1S/C22H33N3O3/c1-15-16(2)20(28-3)10-9-17(15)14-25-12-11-23-22(27)19(25)13-21(26)24-18-7-5-4-6-8-18/h9-10,18-19H,4-8,11-14H2,1-3H3,(H,23,27)(H,24,26)
• InChIKey: SOEASYLXIUIJMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-cyclohexyl-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-cyclohexyl-2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.187168
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6202211
• LogD (pH = 7.4): 2.5997314
• Log P: 2.6499622
• 摩尔折射率: 110.2432 cm^3
• 极化性: 42.800064 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.75
• LOG S: -2.14
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5